4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium

C30H38N2O2+2 — CID 139200395

IUPAC4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium
SMILESCCCCOc1cc(/C=C/c2cc[n+](C)cc2)c(OCCCC)cc1/C=C/c1cc[n+](C)cc1
InChIInChI=1S/C30H38N2O2/c1-5-7-21-33-29-23-28(12-10-26-15-19-32(4)20-16-26)30(34-22-8-6-2)24-27(29)11-9-25-13-17-31(3)18-14-25/h9-20,23-24H,5-8,21-22H2,1-4H3/q+2/b11-9+,12-10+
InChIKeyFRODUCHUADSBJM-WGDLNXRISA-N
MW458.65 g/mol
LogP6.03
Rot. Bonds12

About 4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium

4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium (PubChem CID 139200395) has the molecular formula C30H38N2O2+2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium
PubChem CID139200395
Molecular FormulaC30H38N2O2+2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium
SMILESCCCCOc1cc(/C=C/c2cc[n+](C)cc2)c(OCCCC)cc1/C=C/c1cc[n+](C)cc1
InChIInChI=1S/C30H38N2O2/c1-5-7-21-33-29-23-28(12-10-26-15-19-32(4)20-16-26)30(34-22-8-6-2)24-27(29)11-9-25-13-17-31(3)18-14-25/h9-20,23-24H,5-8,21-22H2,1-4H3/q+2/b11-9+,12-10+
InChIKeyFRODUCHUADSBJM-WGDLNXRISA-N
XLogP6.03
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609
[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-[4-[(E)-2-[dimethyl-[(E)-2-phenylethenyl]silyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-dimethyl-[(E)-2-phenylethenyl]silane
CID 100999682
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
CID 171668959
1,4-dioctoxy-2-[(E)-2-phenylethenyl]-5-[(E)-2-[4-[(E)-2-[4-[tris[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 102014093
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
4-[(E)-2-[2-ethoxy-5-propoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
CID 159504088
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
CID 101045476
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium (CID 139200395) is 4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium is CCCCOc1cc(/C=C/c2cc[n+](C)cc2)c(OCCCC)cc1/C=C/c1cc[n+](C)cc1.
What is the InChIKey of 4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium?
The InChIKey is FRODUCHUADSBJM-WGDLNXRISA-N. The full InChI is InChI=1S/C30H38N2O2/c1-5-7-21-33-29-23-28(12-10-26-15-19-32(4)20-16-26)30(34-22-8-6-2)24-27(29)11-9-25-13-17-31(3)18-14-25/h9-20,23-24H,5-8,21-22H2,1-4H3/q+2/b11-9+,12-10+.
What are the key properties of 4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium?
4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium has a molecular weight of 458.65 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 139200395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).